(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H31Cl2F3N4O6 — CID 6648161

About (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6648161) has the molecular formula C40H31Cl2F3N4O6 and a molecular weight of 791.61 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6648161
• Molecular Formula: C40H31Cl2F3N4O6
• Molecular Weight: 791.61 g/mol
• Exact Mass: 790.16
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@]2(c2ccc(Cl)cc2)[C@H]3c2ccccc2O)C(=O)N1CCc1ccc(O)cc1
• InChI: InChI=1S/C40H31Cl2F3N4O6/c41-23-9-7-21(8-10-23)39-29(36(53)49(38(39)55)47-34-30(42)17-22(19-46-34)40(43,44)45)18-28-25(33(39)26-3-1-2-4-31(26)51)13-14-27-32(28)37(54)48(35(27)52)16-15-20-5-11-24(50)12-6-20/h1-13,17,19,27-29,32-33,50-51H,14-16,18H2,(H,46,47)/t27-,28+,29-,32-,33+,39+/m0/s1
• InChIKey: AMKCOGLHJCTUJX-SMQLKYAISA-N
• XLogP: 7.05
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.61
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6648161) is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@]2(c2ccc(Cl)cc2)[C@H]3c2ccccc2O)C(=O)N1CCc1ccc(O)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is AMKCOGLHJCTUJX-SMQLKYAISA-N. The full InChI is InChI=1S/C40H31Cl2F3N4O6/c41-23-9-7-21(8-10-23)39-29(36(53)49(38(39)55)47-34-30(42)17-22(19-46-34)40(43,44)45)18-28-25(33(39)26-3-1-2-4-31(26)51)13-14-27-32(28)37(54)48(35(27)52)16-15-20-5-11-24(50)12-6-20/h1-13,17,19,27-29,32-33,50-51H,14-16,18H2,(H,46,47)/t27-,28+,29-,32-,33+,39+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 791.61 g/mol, XLogP of 7.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6648161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).